[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate

C26H23Cl2NO4 — CID 5058546

IUPAC[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCc1ccccc1NC(=O)COC(=O)C=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C26H23Cl2NO4/c1-2-19-6-3-4-9-24(19)29-25(30)17-33-26(31)15-12-18-10-13-20(14-11-18)32-16-21-22(27)7-5-8-23(21)28/h3-15H,2,16-17H2,1H3,(H,29,30)
InChIKeyRYIKUOYNGBLAIH-UHFFFAOYSA-N
MW484.38 g/mol
LogP6.33
Rot. Bonds9

About [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate

[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 5058546) has the molecular formula C26H23Cl2NO4 and a molecular weight of 484.38 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID5058546
Molecular FormulaC26H23Cl2NO4
Molecular Weight484.38 g/mol
Exact Mass483.10
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCCc1ccccc1NC(=O)COC(=O)C=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C26H23Cl2NO4/c1-2-19-6-3-4-9-24(19)29-25(30)17-33-26(31)15-12-18-10-13-20(14-11-18)32-16-21-22(27)7-5-8-23(21)28/h3-15H,2,16-17H2,1H3,(H,29,30)
InChIKeyRYIKUOYNGBLAIH-UHFFFAOYSA-N
XLogP6.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3564860
[2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4247600
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006
methyl (E)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245057
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603922
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4613514
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880997
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1194598
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737806

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate (CID 5058546) is [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate is CCc1ccccc1NC(=O)COC(=O)C=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is RYIKUOYNGBLAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO4/c1-2-19-6-3-4-9-24(19)29-25(30)17-33-26(31)15-12-18-10-13-20(14-11-18)32-16-21-22(27)7-5-8-23(21)28/h3-15H,2,16-17H2,1H3,(H,29,30).
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 484.38 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 5058546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).